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- ChemComp-XAV: 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: XAV
NameName: 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

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Chemical information

Composition
Formula: C14H11F3N2OS / Number of atoms: 32 / Formula weight: 312.31 / Formal charge: 0
Others

3kr8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XAV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KR8
History
Create componentDec 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

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InChIKey

InChI 1.03KLGQSVMIPOVQAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol

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PDB entries

Showing all 5 items

PDB-3kr8:
Human tankyrase 2 - catalytic PARP domain in complex with an inhibitor XAV939

PDB-3uh4:
TANKYRASE-1 complexed with NVP-XAV939

PDB-4r5w:
Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939

PDB-8w27:
Cryo-EM structure of human tankyrase 2 SAM-PARP filament bound to compound, XAV (consensus map).

PDB-8w28:
Cryo-EM structure of human tankyrase 2 SAM-PARP filament bound to compound, XAV (focused refinement map).

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